C48H96F24N8O36S8Si16 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZN40
FormulaC48H96F24N8O36S8Si16
IUPAC InChI Key
ZJRPEQUJKUEJLD-FVKPSGAWSA-N
IUPAC InChI
InChI=1S/C48H104F24N8O36S8Si16/c1-125(2,33-17-25-73-117(81,82)41(49,50)51)97-133-105-134(98-126(3,4)34-18-26-74-118(83,84)42(52,53)54)108-137(101-129(9,10)37-21-29-77-121(89,90)45(61,62)63)110-135(106-133,99-127(5,6)35-19-27-75-119(85,86)43(55,56)57)112-139(103-131(13,14)39-23-31-79-123(93,94)47(67,68)69)113-136(107-133,100-128(7,8)36-20-28-76-120(87,88)44(58,59)60)111-138(109-134,102-130(11,12)38-22-30-78-122(91,92)46(64,65)66)115-140(114-137,116-139)104-132(15,16)40-24-32-80-124(95,96)48(70,71)72/h73-80H,17-40H2,1-16H3/t133-,134+,135-,136+,137+,138-,139+,140-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(S(=O)(=O)NCCC[Si](O[Si@]12O[Si@@]3(O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si@]4(O[Si@](O2)(O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si@]2(O[Si@](O1)(O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si@](O3)(O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si@@](O4)(O2)O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)O[Si](CCCNS(=O)(=O)C(F)(F)F)(C)C)(C)C)(F)F
Number of atoms236
Net Charge-8
Forcefieldmultiple
Molecule ID348781
Visibility Public
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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time2:05:26 (hh:mm:ss)

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